Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -225.592086 |
Energy at 298.15K | -225.597967 |
HF Energy | -224.810992 |
Nuclear repulsion energy | 158.966310 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3227 | 3076 | ||||
2 | A' | 3206 | 3056 | ||||
3 | A' | 3059 | 2915 | ||||
4 | A' | 1631 | 1554 | ||||
5 | A' | 1543 | 1470 | ||||
6 | A' | 1404 | 1338 | ||||
7 | A' | 1313 | 1251 | ||||
8 | A' | 1299 | 1238 | ||||
9 | A' | 1253 | 1194 | ||||
10 | A' | 1027 | 979 | ||||
11 | A' | 997 | 950 | ||||
12 | A' | 941 | 897 | ||||
13 | A' | 871 | 830 | ||||
14 | A' | 866 | 825 | ||||
15 | A" | 3108 | 2963 | ||||
16 | A" | 1151 | 1097 | ||||
17 | A" | 989 | 943 | ||||
18 | A" | 940 | 896 | ||||
19 | A" | 749 | 714 | ||||
20 | A" | 550 | 524 | ||||
21 | A" | 359 | 342 |
A | B | C |
---|---|---|
0.31528 | 0.28568 | 0.15428 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.218 | 0.364 | 0.000 |
C2 | 0.000 | 1.143 | 0.000 |
N3 | 1.133 | 0.508 | 0.000 |
C4 | 0.741 | -0.909 | 0.000 |
C5 | -0.772 | -0.861 | 0.000 |
H6 | -0.070 | 2.237 | 0.000 |
H7 | 1.150 | -1.423 | 0.893 |
H8 | 1.150 | -1.423 | -0.893 |
H9 | -1.449 | -1.726 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4456 | 2.3556 | 2.3360 | 1.3033 | 2.1967 | 3.0974 | 3.0974 | 2.1021 | C2 | 1.4456 | 1.2988 | 2.1815 | 2.1472 | 1.0965 | 2.9494 | 2.9494 | 3.2135 | N3 | 2.3556 | 1.2988 | 1.4707 | 2.3463 | 2.1065 | 2.1272 | 2.1272 | 3.4144 | C4 | 2.3360 | 2.1815 | 1.4707 | 1.5137 | 3.2490 | 1.1080 | 1.1080 | 2.3371 | C5 | 1.3033 | 2.1472 | 2.3463 | 1.5137 | 3.1764 | 2.1922 | 2.1922 | 1.0981 | H6 | 2.1967 | 1.0965 | 2.1065 | 3.2490 | 3.1764 | 3.9594 | 3.9594 | 4.1955 | H7 | 3.0974 | 2.9494 | 2.1272 | 1.1080 | 2.1922 | 3.9594 | 1.7853 | 2.7646 | H8 | 3.0974 | 2.9494 | 2.1272 | 1.1080 | 2.1922 | 3.9594 | 1.7853 | 2.7646 | H9 | 2.1021 | 3.2135 | 3.4144 | 2.3371 | 1.0981 | 4.1955 | 2.7646 | 2.7646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 118.157 | N1 | C2 | H6 | 118.924 | |
N1 | C5 | C4 | 111.827 | N1 | C5 | H9 | 121.937 | |
C2 | N1 | C5 | 102.601 | C2 | N3 | C4 | 103.764 | |
N3 | C2 | H6 | 122.919 | N3 | C4 | C5 | 103.651 | |
N3 | C4 | H7 | 110.364 | N3 | C4 | H8 | 110.364 | |
C4 | C5 | H9 | 126.236 | C5 | C4 | H7 | 112.565 | |
C5 | C4 | H8 | 112.565 | H7 | C4 | H8 | 107.347 |